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Information card for entry 2021758
Preview
| Coordinates | 2021758.cif |
|---|---|
| Structure factors | 2021758.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(1,3-oxazole-4-carboxylato-κ^2^<i>N</i>,<i>O</i>^4^)cobalt(II) |
|---|---|
| Formula | C8 H8 Co N2 O8 |
| Calculated formula | C8 H8 Co N2 O8 |
| SMILES | c1[n]2c(co1)C(=O)O[Co]12([OH2])([OH2])OC(=O)c2coc[n]12 |
| Title of publication | Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids |
| Authors of publication | Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 5.1664 ± 0.0007 Å |
| b | 10.9879 ± 0.0015 Å |
| c | 9.755 ± 0.0011 Å |
| α | 90° |
| β | 99.378 ± 0.01° |
| γ | 90° |
| Cell volume | 546.37 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections included in the refinement | 0.0522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217821 (current) | 2019-08-29 | cif/ hkl/ Adding structures of 2021754, 2021755, 2021756, 2021757, 2021758 via cif-deposit CGI script. |
2021758.cif 2021758.hkl |
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Users of the data should acknowledge the original authors of the
structural data.